CAS No.5071-61-4,3-PHENYL-1H-PYRAZOLE-5-CARBOXYLIC ACID Suppliers

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Basic Information

Molecular Structure:
CAS No.:	5071-61-4
Name:	3-PHENYL-1H-PYRAZOLE-5-CARBOXYLIC ACID
Article Data:	12

Formula:	C₁₀H₈N₂O₂
Molecular Weight:	188.186
Synonyms:	Pyrazole-3(or5)-carboxylic acid, 5(or 3)-phenyl- (6CI,7CI);Pyrazole-3-carboxylic acid,5-phenyl- (8CI);5-Phenyl-1H-pyrazole-3-carboxylic acid;5-Phenylpyrazole-3-carboxylic acid;1H-pyrazole-3-carboxylic acid, 5-phenyl-;3-phenyl-1H-pyrazole-5-carboxylic acid;5-phenyl-1H-pyrazole-3-carboxylic acid;3-phenyl-1H-pyrazol-2-ium-5-carboxylate;
Density:	1.356 g/cm³
Melting Point:	238-242 °C (dec.)(lit.)
Boiling Point:	496.507 °C at 760 mmHg
Flash Point:	254.079 °C
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	26-36
PSA:	62.02000
LogP:	0.19120

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Specification

The 1H-Pyrazole-3-carboxylicacid, 5-phenyl-, with the CAS registry number 5071-61-4, has the systematic name of 3-phenyl-1H-pyrazole-5-carboxylic acid. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C₁₀H₈N₂O₂.

The characteristics of 1H-Pyrazole-3-carboxylicacid, 5-phenyl- are as followings: (1)ACD/LogP: 2.65; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.776; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 8.807; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 4; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 2; (11)Polar Surface Area: 65.98 Å²; (12)Index of Refraction: 1.645; (13)Molar Refractivity: 50.299 cm³; (14)Molar Volume: 138.794 cm³; (15)Polarizability: 19.94×10^-24cm³; (16)Surface Tension: 66.611 dyne/cm; (17)Density: 1.356 g/cm³; (18)Flash Point: 254.079 °C; (19)Enthalpy of Vaporization: 80.488 kJ/mol; (20)Boiling Point: 496.507 °C at 760 mmHg; (21)Vapour Pressure: 0 mmHg at 25°C.

You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin, and it is also harmful if swallowed. Therefore, you had better take the following instructions: Wear suitable protective clothing, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: c1ccc(cc1)c2cc([nH]n2)C(=O)O
(2)InChI: InChI=1/C10H8N2O2/c13-10(14)9-6-8(11-12-9)7-4-2-1-3-5-7/h1-6H,(H,11,12)(H,13,14)
(3)InChIKey: QBPUOAJBMXXBNU-UHFFFAOYAT